# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ad121db7-189b-4a16-a78f-f7a146f37459/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Ba2HfO4 / I4/mmm (139) / materials id 754363](https://mdr.nims.go.jp/datasets/2de7432b-1c23-4f41-9fa7-181e25be2676)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.070615070000000,     2.070615070000000,     6.734120745000000 ] # a  - [     2.070615070000000,    -2.070615070000000,     6.734120745000000 ] # b  - [     2.070615070000000,     2.070615070000000,    -6.734120745000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.647230800000000,  0.647230800000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.352769200000000,  0.352769200000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Hf # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.500000000000000,  1.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.844474670000000,  0.844474670000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.155525330000000,  0.155525330000000,  0.000000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.241474143236097,     0.074248742921820 ] # a*  - [     0.241474143236097,     0.000000000000000,     0.074248742921820 ] # b*  - [     0.241474143236097,     0.241474143236097,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     4.141230140000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.141230140000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.468241490000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.147230800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.352769200000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.647230800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.852769200000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Hf # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 5  - symbol: Hf # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.344474670000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.155525330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.844474670000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.655525330000000 ]    mass: 15.999400    reduced_to: 10supercell:  lattice:  - [    12.423690420000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.423690420000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.468241490000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.166666666666667,  0.166666666666667,  0.147230800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.166666666666667,  0.147230800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.833333333333333,  0.166666666666667,  0.147230800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.166666666666667,  0.500000000000000,  0.147230800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.147230800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.833333333333333,  0.500000000000000,  0.147230800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 7    coordinates: [  0.166666666666667,  0.833333333333333,  0.147230800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 8    coordinates: [  0.500000000000000,  0.833333333333333,  0.147230800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 9    coordinates: [  0.833333333333333,  0.833333333333333,  0.147230800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.352769200000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.352769200000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.352769200000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.352769200000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.352769200000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.352769200000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.352769200000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.352769200000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.352769200000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.647230800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.647230800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.647230800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.647230800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.647230800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.647230800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.647230800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.647230800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.647230800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 28    coordinates: [  0.166666666666667,  0.166666666666667,  0.852769200000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 29    coordinates: [  0.500000000000000,  0.166666666666667,  0.852769200000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 30    coordinates: [  0.833333333333333,  0.166666666666667,  0.852769200000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 31    coordinates: [  0.166666666666667,  0.500000000000000,  0.852769200000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.852769200000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 33    coordinates: [  0.833333333333333,  0.500000000000000,  0.852769200000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 34    coordinates: [  0.166666666666667,  0.833333333333333,  0.852769200000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 35    coordinates: [  0.500000000000000,  0.833333333333333,  0.852769200000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 36    coordinates: [  0.833333333333333,  0.833333333333333,  0.852769200000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Hf # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 37  - symbol: Hf # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 37  - symbol: Hf # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 37  - symbol: Hf # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 178.490000    reduced_to: 37  - symbol: Hf # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 178.490000    reduced_to: 37  - symbol: Hf # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 178.490000    reduced_to: 37  - symbol: Hf # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 178.490000    reduced_to: 37  - symbol: Hf # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 178.490000    reduced_to: 37  - symbol: Hf # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 178.490000    reduced_to: 37  - symbol: Hf # 46    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 178.490000    reduced_to: 37  - symbol: Hf # 47    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 178.490000    reduced_to: 37  - symbol: Hf # 48    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 178.490000    reduced_to: 37  - symbol: Hf # 49    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 37  - symbol: Hf # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 37  - symbol: Hf # 51    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 37  - symbol: Hf # 52    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 178.490000    reduced_to: 37  - symbol: Hf # 53    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 178.490000    reduced_to: 37  - symbol: Hf # 54    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 178.490000    reduced_to: 37  - symbol: O  # 55    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.833333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.166666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.833333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.166666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 63    coordinates: [  0.833333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 64    coordinates: [  0.000000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.333333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 66    coordinates: [  0.666666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 68    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 69    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 70    coordinates: [  0.000000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 71    coordinates: [  0.333333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 72    coordinates: [  0.666666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 73    coordinates: [  0.166666666666667,  0.166666666666667,  0.344474670000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.500000000000000,  0.166666666666667,  0.344474670000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.833333333333333,  0.166666666666667,  0.344474670000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.166666666666667,  0.500000000000000,  0.344474670000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.500000000000000,  0.500000000000000,  0.344474670000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.833333333333333,  0.500000000000000,  0.344474670000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.166666666666667,  0.833333333333333,  0.344474670000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.500000000000000,  0.833333333333333,  0.344474670000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.833333333333333,  0.833333333333333,  0.344474670000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.155525330000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.155525330000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.155525330000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.155525330000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.155525330000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.155525330000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.155525330000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.155525330000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.155525330000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 91    coordinates: [  0.000000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 92    coordinates: [  0.333333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 93    coordinates: [  0.666666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 94    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 95    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 96    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 97    coordinates: [  0.000000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 98    coordinates: [  0.333333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 99    coordinates: [  0.666666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 100    coordinates: [  0.166666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 101    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 102    coordinates: [  0.833333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 103    coordinates: [  0.166666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 104    coordinates: [  0.500000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 105    coordinates: [  0.833333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 106    coordinates: [  0.166666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 107    coordinates: [  0.500000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 108    coordinates: [  0.833333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.844474670000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 110    coordinates: [  0.333333333333333,  0.000000000000000,  0.844474670000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 111    coordinates: [  0.666666666666667,  0.000000000000000,  0.844474670000000 ]    mass: 15.999400    reduced_to: 73  - 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symbol: O  # 120    coordinates: [  0.833333333333333,  0.166666666666667,  0.655525330000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 121    coordinates: [  0.166666666666667,  0.500000000000000,  0.655525330000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 122    coordinates: [  0.500000000000000,  0.500000000000000,  0.655525330000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 123    coordinates: [  0.833333333333333,  0.500000000000000,  0.655525330000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 124    coordinates: [  0.166666666666667,  0.833333333333333,  0.655525330000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 125    coordinates: [  0.500000000000000,  0.833333333333333,  0.655525330000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 126    coordinates: [  0.833333333333333,  0.833333333333333,  0.655525330000000 ]    mass: 15.999400    reduced_to: 82born_effective_charge:- # 1 (Ba)  - [  2.577485780000000, -0.000000000000000,  0.000000000000000 ]  - 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